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CHEMDIV-ZINC06725031

 MMsINC code: MMs01002108
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C(Nc1ccc(cc1)C(C)C)C(NC(=O)Cc1c2c([nH]c1)cccc2)c1ccccc1
InChI:   InChI=1/C27H27N3O2/c1-18(2)19-12-14-22(15-13-19)29-27(32)26(20-8-4-3-5-9-20)30-25(31)16-21-17-28-24-11-7-6-10-23(21)24/h3-15,17-18,26,28H,16H2,1-2H3,(H,29,32)(H,30,31)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.15107  SlogP: 5.42547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419573  Sterimol/B1: 2.36323  Sterimol/B2: 5.17067  Sterimol/B3: 5.36684
  Sterimol/B4: 6.813  Sterimol/L: 21.5061 
 
 Surface and Volume Properties
  Accessible surface: 759.058  Positive charged surface: 460.628  Negative charged surface: 295.28  Volume: 428.75
  Hydrophobic surface: 613.416  Hydrophilic surface: 145.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.